mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-24 12:05:24 -04:00
7d290b98cb
All input files now have the "echo" directive. Also where necessary the baselines have been updated upto and including br2_dk.out. There is more to follow...
788 lines
28 KiB
Text
788 lines
28 KiB
Text
argument 1 = dplot.nw
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============================== echo of input deck ==============================
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title "dplot testing"
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echo
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start dplot
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memory 90 mb
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geometry units au
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Be 0 0 0
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end
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basis
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Be library 6-31g*
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end
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scf
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vectors output ttt.movecs
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end
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task scf energy
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dplot
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vectors ttt.movecs
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title HOMO
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limitXYZ
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-3.0 3.0 10
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-3.0 3.0 10
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-3.0 3.0 10
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spin total
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gaussian
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output lumo.cube
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end
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task dplot
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pspw
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simulation_cell
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ngrid 16 16 16
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boundary_conditions aperiodic
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SC 20.0
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end
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end
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set nwpw:minimizer 2
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task pspw energy
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pspw
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dplot
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density total total.cube
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orbital 1 orb1.cube
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end
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end
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task pspw pspw_dplot
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================================================================================
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Northwest Computational Chemistry Package (NWChem) 6.0
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------------------------------------------------------
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Environmental Molecular Sciences Laboratory
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Pacific Northwest National Laboratory
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Richland, WA 99352
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Copyright (c) 1994-2010
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Pacific Northwest National Laboratory
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Battelle Memorial Institute
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NWChem is an open-source computational chemistry package
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distributed under the terms of the
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Educational Community License (ECL) 2.0
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A copy of the license is included with this distribution
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in the LICENSE.TXT file
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ACKNOWLEDGMENT
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--------------
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This software and its documentation were developed at the
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EMSL at Pacific Northwest National Laboratory, a multiprogram
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national laboratory, operated for the U.S. Department of Energy
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by Battelle under Contract Number DE-AC05-76RL01830. Support
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for this work was provided by the Department of Energy Office
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of Biological and Environmental Research, Office of Basic
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Energy Sciences, and the Office of Advanced Scientific Computing.
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Job information
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---------------
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hostname = arcen
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program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
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date = Mon Oct 25 15:27:47 2010
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compiled = Mon_Oct_25_14:31:37_2010
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source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
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nwchem branch = Development
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input = dplot.nw
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prefix = dplot.
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data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.db
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status = startup
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nproc = 4
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time left = -1s
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Memory information
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------------------
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heap = 2949121 doubles = 22.5 Mbytes
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stack = 2949121 doubles = 22.5 Mbytes
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global = 5898240 doubles = 45.0 Mbytes (distinct from heap & stack)
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total = 11796482 doubles = 90.0 Mbytes
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verify = yes
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hardfail = no
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Directory information
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---------------------
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0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
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0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
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NWChem Input Module
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-------------------
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dplot testing
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-------------
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Geometry "geometry" -> ""
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-------------------------
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Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
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No. Tag Charge X Y Z
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---- ---------------- ---------- -------------- -------------- --------------
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1 Be 4.0000 0.00000000 0.00000000 0.00000000
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Atomic Mass
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-----------
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Be 9.012180
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Effective nuclear repulsion energy (a.u.) 0.0000000000
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Nuclear Dipole moment (a.u.)
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----------------------------
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X Y Z
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---------------- ---------------- ----------------
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0.0000000000 0.0000000000 0.0000000000
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XYZ format geometry
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-------------------
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1
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geometry
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Be 0.00000000 0.00000000 0.00000000
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library name resolved from: .nwchemrc
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library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
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Basis "ao basis" -> "" (cartesian)
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-----
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Be (Beryllium)
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--------------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 1.26458570E+03 0.001945
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1 S 1.89936810E+02 0.014835
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1 S 4.31590890E+01 0.072091
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1 S 1.20986630E+01 0.237154
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1 S 3.80632320E+00 0.469199
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1 S 1.27289030E+00 0.356520
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2 S 3.19646310E+00 -0.112649
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2 S 7.47813300E-01 -0.229506
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2 S 2.19966300E-01 1.186917
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3 P 3.19646310E+00 0.055980
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3 P 7.47813300E-01 0.261551
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3 P 2.19966300E-01 0.793972
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4 S 8.23099000E-02 1.000000
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5 P 8.23099000E-02 1.000000
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6 D 4.00000000E-01 1.000000
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Summary of "ao basis" -> "" (cartesian)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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Be 6-31g* 6 15 3s2p1d
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NWChem SCF Module
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-----------------
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dplot testing
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ao basis = "ao basis"
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functions = 15
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atoms = 1
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closed shells = 2
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open shells = 0
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charge = 0.00
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wavefunction = RHF
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input vectors = atomic
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output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ttt.movecs
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use symmetry = F
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symmetry adapt = F
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Summary of "ao basis" -> "ao basis" (cartesian)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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Be 6-31g* 6 15 3s2p1d
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Forming initial guess at 0.0s
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Superposition of Atomic Density Guess
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-------------------------------------
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Sum of atomic energies: -14.56676403
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Non-variational initial energy
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------------------------------
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Total energy = -14.566764
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1-e energy = -19.117157
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2-e energy = 4.550393
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HOMO = -0.301367
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LUMO = 0.082435
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Starting SCF solution at 0.1s
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----------------------------------------------
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Quadratically convergent ROHF
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Convergence threshold : 1.000E-04
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Maximum no. of iterations : 30
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Final Fock-matrix accuracy: 1.000E-07
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----------------------------------------------
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#quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0%
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Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.aoints.0
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Record size in doubles = 65536 No. of integs per rec = 43688
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Max. records in memory = 2 Max. records in file = 20851
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No. of bits per label = 8 No. of bits per value = 64
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File balance: exchanges= 0 moved= 0 time= 0.0
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iter energy gnorm gmax time
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----- ------------------- --------- --------- --------
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1 -14.5669422195 7.37D-03 6.58D-03 0.1
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2 -14.5669443615 1.67D-06 1.63D-06 0.1
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Final RHF results
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------------------
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Total SCF energy = -14.566944361467
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One-electron energy = -19.111901513009
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Two-electron energy = 4.544957151542
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Nuclear repulsion energy = 0.000000000000
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Time for solution = 0.0s
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Final eigenvalues
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-----------------
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1
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1 -4.7095
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2 -0.3015
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3 0.0822
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4 0.0822
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5 0.0822
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6 0.4389
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7 0.4644
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8 0.4644
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9 0.4644
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10 1.0689
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11 1.0689
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12 1.0689
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ROHF Final Molecular Orbital Analysis
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-------------------------------------
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Vector 2 Occ=2.000000D+00 E=-3.015381D-01
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MO Center= 9.6D-17, -1.5D-17, 3.2D-16, r^2= 2.1D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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6 0.764064 1 Be s 2 0.252065 1 Be s
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1 -0.220957 1 Be s
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Vector 3 Occ=0.000000D+00 E= 8.224090D-02
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MO Center= -2.9D-17, 6.5D-17, 1.6D-18, r^2= 3.4D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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8 0.580872 1 Be py 9 -0.400132 1 Be pz
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7 -0.383703 1 Be px 4 0.191831 1 Be py
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Vector 4 Occ=0.000000D+00 E= 8.224090D-02
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MO Center= -1.9D-16, -2.1D-16, -1.8D-17, r^2= 3.4D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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7 0.609982 1 Be px 8 0.501986 1 Be py
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3 0.201444 1 Be px 4 0.165779 1 Be py
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Vector 5 Occ=0.000000D+00 E= 8.224090D-02
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MO Center= 9.6D-17, -1.0D-16, -2.7D-16, r^2= 3.4D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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9 0.681148 1 Be pz 7 -0.354174 1 Be px
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8 0.235253 1 Be py 5 0.224947 1 Be pz
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Vector 6 Occ=0.000000D+00 E= 4.389411D-01
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MO Center= -1.5D-15, 1.5D-16, -9.4D-16, r^2= 3.8D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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2 2.135894 1 Be s 6 -1.906160 1 Be s
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Vector 7 Occ=0.000000D+00 E= 4.643612D-01
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MO Center= 8.8D-17, -2.2D-16, -1.0D-16, r^2= 3.0D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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4 1.313575 1 Be py 8 -1.075145 1 Be py
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Vector 8 Occ=0.000000D+00 E= 4.643612D-01
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MO Center= -5.5D-17, 4.4D-17, 5.1D-16, r^2= 3.0D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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5 1.272254 1 Be pz 9 -1.041324 1 Be pz
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3 -0.338725 1 Be px 7 0.277242 1 Be px
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Vector 9 Occ=0.000000D+00 E= 4.643612D-01
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MO Center= 1.4D-15, -8.8D-17, 3.2D-16, r^2= 3.0D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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3 1.270443 1 Be px 7 -1.039842 1 Be px
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5 0.344048 1 Be pz 9 -0.281599 1 Be pz
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Vector 10 Occ=0.000000D+00 E= 1.068860D+00
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MO Center= -1.9D-17, 4.0D-16, -1.5D-17, r^2= 1.2D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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11 1.459023 1 Be dxy 14 0.928851 1 Be dyz
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Vector 11 Occ=0.000000D+00 E= 1.068860D+00
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MO Center= -3.9D-17, 1.6D-16, 3.2D-17, r^2= 1.2D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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14 1.436665 1 Be dyz 11 -0.930143 1 Be dxy
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12 -0.211795 1 Be dxz
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Vector 12 Occ=0.000000D+00 E= 1.068860D+00
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MO Center= -2.9D-16, -2.0D-16, 3.2D-17, r^2= 1.2D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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12 1.686330 1 Be dxz 14 0.196345 1 Be dyz
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13 0.176376 1 Be dyy 15 -0.158253 1 Be dzz
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center of mass
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--------------
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x = 0.00000000 y = 0.00000000 z = 0.00000000
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moments of inertia (a.u.)
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------------------
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0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000
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Mulliken analysis of the total density
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--------------------------------------
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Atom Charge Shell Charges
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----------- ------ -------------------------------------------------------
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1 Be 4 4.00 2.00 0.46 0.00 1.47 0.00 0.06
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Multipole analysis of the density wrt the origin
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------------------------------------------------
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L x y z total open nuclear
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- - - - ----- ---- -------
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0 0 0 0 0.000000 0.000000 4.000000
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1 1 0 0 0.000000 0.000000 0.000000
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1 0 1 0 0.000000 0.000000 0.000000
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1 0 0 1 0.000000 0.000000 0.000000
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2 2 0 0 -5.254088 0.000000 0.000000
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2 1 1 0 0.000000 0.000000 0.000000
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2 1 0 1 0.000000 0.000000 0.000000
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2 0 2 0 -5.254088 0.000000 0.000000
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2 0 1 1 0.000000 0.000000 0.000000
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2 0 0 2 -5.254088 0.000000 0.000000
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Parallel integral file used 4 records with 0 large values
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Task times cpu: 0.1s wall: 0.1s
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NWChem Input Module
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-------------------
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Limits (a.u.) specified for the density plot:
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---------------------------------------------
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From To # of spacings
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X -5.66918 5.66918 10
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Y -5.66918 5.66918 10
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Z -5.66918 5.66918 10
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Total number of grid points = 1331
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1-st set of MOs : ttt.movecs
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Output is written to : lumo.cube
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Type of picture : CHARGE DENSITY
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Format used : Gaussian9x Cube
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Spin : TOTAL
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The density is computed using all orbitals
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The density is computed on the specified grid
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max element 33.4084554022157
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Aproximate Charge = 0.00
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Task times cpu: 0.0s wall: 0.0s
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NWChem Input Module
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-------------------
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****************************************************
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* *
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* NWPW PSPW Calculation *
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* *
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* [ (Grassman/Stiefel manifold implementation) ] *
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* *
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* [ NorthWest Chemistry implementation ] *
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* *
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* version #5.10 06/12/02 *
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* *
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* This code was developed by Eric J. Bylaska, *
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* and was based upon algorithms and code *
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* developed by the group of Prof. John H. Weare *
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* *
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****************************************************
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>>> JOB STARTED AT Mon Oct 25 15:27:47 2010 <<<
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================ input data ========================
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library name resolved from: .nwchemrc
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NWCHEM_NWPW_LIBRARY set to: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/nwpw/libraryps/>
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Generating 1d pseudopotential for Be
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Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Be.vpp
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random planewave guess, initial psi:dplot.movecs
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- spin, nalpha, nbeta: 1 1 0
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input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.movecs
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Warning - Gram-Schmidt being performed on psi: 1.00000000000000 0.876612861312376 1.00000000000000 0.123387138687624
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number of processors used: 4
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processor grid : 4 x 1
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parallel mapping : hilbert
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parallel mapping : balanced
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options:
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boundary conditions = aperiodic (version4)
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electron spin = restricted
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exchange-correlation = LDA (Vosko et al) parameterization
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elements involved in the cluster:
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1: Be core charge: 2.0000 lmax= 1
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comment : Hamann pseudopotential
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pseudpotential type : 0
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highest angular component : 1
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local potential used : 1
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number of non-local projections: 1
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aperiodic cutoff radius : 1.000
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cutoff = 1.219 1.219
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total charge: 0.000
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atomic composition:
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Be : 1
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number of electrons: spin up= 1 ( 1 per task) down= 1 ( 1 per task) (fourier space)
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number of orbitals : spin up= 1 ( 1 per task) down= 1 ( 1 per task) (fourier space)
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supercell:
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cell_name: cell_default
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lattice: a1=< 20.000 0.000 0.000 >
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a2=< 0.000 20.000 0.000 >
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a3=< 0.000 0.000 20.000 >
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reciprocal: b1=< 0.314 0.000 0.000 >
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b2=< 0.000 0.314 0.000 >
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b3=< 0.000 0.000 0.314 >
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lattice: a= 20.000 b= 20.000 c= 20.000
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alpha= 90.000 beta= 90.000 gamma= 90.000
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omega= 8000.0
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density cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 per task)
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wavefnc cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 per task)
|
|
|
|
technical parameters:
|
|
time step= 5.80 ficticious mass= 400000.0
|
|
tolerance=.100E-06 (energy) 0.100E-06 (density)
|
|
maximum iterations = 1000 ( 10 inner 100 outer )
|
|
|
|
|
|
|
|
|
|
|
|
== Energy Calculation ==
|
|
|
|
|
|
============ Grassmann lmbfgs iteration ============
|
|
>>> ITERATION STARTED AT Mon Oct 25 15:27:47 2010 <<<
|
|
iter. Energy DeltaE DeltaRho
|
|
------------------------------------------------------
|
|
- 15 steepest descent iterations performed
|
|
10 -0.9856016823E+00 -0.17848E-02 0.20320E-01
|
|
- 10 steepest descent iterations performed
|
|
20 -0.9863050853E+00 -0.92479E-07 0.16972E-05
|
|
30 -0.9863051065E+00 -0.21172E-07 0.36062E-10
|
|
*** tolerance ok. iteration terminated
|
|
>>> ITERATION ENDED AT Mon Oct 25 15:27:47 2010 <<<
|
|
|
|
|
|
== Summary Of Results ==
|
|
|
|
number of electrons: spin up= 1.00000 down= 1.00000 (real space)
|
|
|
|
total energy : -0.9863051065E+00 ( -0.98631E+00/ion)
|
|
total orbital energy: -0.4095673428E+00 ( -0.40957E+00/electron)
|
|
hartree energy : 0.6867272199E+00 ( 0.68673E+00/electron)
|
|
exc-corr energy : -0.3649199605E+00 ( -0.36492E+00/electron)
|
|
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
|
|
|
|
kinetic (planewave) : 0.2898001077E+00 ( 0.28980E+00/electron)
|
|
V_local (planewave) : -0.1905252387E+01 ( -0.19053E+01/electron)
|
|
V_nl (planewave) : 0.3073399133E+00 ( 0.30734E+00/electron)
|
|
V_Coul (planewave) : 0.1373454440E+01 ( 0.13735E+01/electron)
|
|
V_xc. (planewave) : -0.4749094167E+00 ( -0.47491E+00/electron)
|
|
Virial Coefficient : -0.2413275330E+01
|
|
|
|
orbital energies:
|
|
-0.2047837E+00 ( -5.572eV)
|
|
|
|
Total PSPW energy : -0.9863051065E+00
|
|
|
|
|
|
=== Spin Contamination ===
|
|
|
|
<Sexact^2> = 0.00000000000000
|
|
<S^2> = 0.00000000000000
|
|
|
|
|
|
|
|
== Center of Charge ==
|
|
|
|
spin up ( 0.0000, 0.0000, 0.0000 )
|
|
spin down ( 0.0000, 0.0000, 0.0000 )
|
|
total ( 0.0000, 0.0000, 0.0000 )
|
|
ionic ( 0.0000, 0.0000, 0.0000 )
|
|
crystal ( 0.0000, 0.0000, 0.0000 )
|
|
|
|
|
|
== Crystal Dipole ==
|
|
|
|
mu = ( -0.0001, 0.0000, -0.0001 ) au
|
|
|mu| = 0.0001 au, 0.0003 Debye
|
|
|
|
|
|
== Molecular Dipole wrt Center of Mass ==
|
|
|
|
mu = ( -0.0001, 0.0000, -0.0001 ) au
|
|
|mu| = 0.0001 au, 0.0003 Debye
|
|
|
|
output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.movecs
|
|
|
|
|
|
== Timing ==
|
|
|
|
cputime in seconds
|
|
prologue : 0.341575E+00
|
|
main loop : 0.222914E+00
|
|
epilogue : 0.326800E-02
|
|
total : 0.567757E+00
|
|
cputime/step: 0.301235E-02 ( 74 evalulations, 21 linesearches)
|
|
|
|
|
|
Time spent doing total step
|
|
FFTs : 0.103489E+00 0.139850E-02
|
|
dot products : 0.391559E-02 0.529134E-04
|
|
geodesic : 0.300598E-01 0.406213E-03
|
|
ffm_dgemm : 0.128561E-02 0.173731E-04
|
|
fmf_dgemm : 0.112568E-01 0.152119E-03
|
|
m_diagonalize : 0.524980E-03 0.709432E-05
|
|
- m_tredq : 0.000000E+00 0.000000E+00
|
|
- m_getdiags : 0.000000E+00 0.000000E+00
|
|
- m_tqliq : 0.000000E+00 0.000000E+00
|
|
- m_eigsrt : 0.000000E+00 0.000000E+00
|
|
exchange correlation : 0.286160E-01 0.386702E-03
|
|
local pseudopotentials : 0.450850E-03 0.609256E-05
|
|
non-local pseudopotentials : 0.777411E-02 0.105056E-03
|
|
hartree potentials : 0.000000E+00 0.000000E+00
|
|
ion-ion interaction : 0.000000E+00 0.000000E+00
|
|
structure factors : 0.175714E-03 0.237452E-05
|
|
phase factors : 0.905991E-05 0.122431E-06
|
|
masking and packing : 0.145559E-01 0.196702E-03
|
|
queue fft : 0.121029E-01 0.163553E-03
|
|
queue fft (serial) : 0.408852E-02 0.552503E-04
|
|
queue fft (message passing): 0.760580E-02 0.102781E-03
|
|
HFX potential : 0.000000E+00 0.000000E+00
|
|
qmmm LJ : 0.000000E+00 0.000000E+00
|
|
qmmm residual Q : 0.000000E+00 0.000000E+00
|
|
|
|
>>> JOB COMPLETED AT Mon Oct 25 15:27:47 2010 <<<
|
|
|
|
Task times cpu: 0.6s wall: 0.6s
|
|
|
|
|
|
NWChem Input Module
|
|
-------------------
|
|
|
|
|
|
>>>> PSPW Parallel Module - pspw_dplot <<<<
|
|
****************************************************
|
|
* *
|
|
* pspw DPLOT *
|
|
* *
|
|
* [ Generates density and orbital grids ] *
|
|
* *
|
|
* [ NorthWest Chemistry implementation ] *
|
|
* *
|
|
* version #1.00 08/22/01 *
|
|
* *
|
|
****************************************************
|
|
|
|
>>> JOB STARTED AT Mon Oct 25 15:27:47 2010 <<<
|
|
============ PSPW DPLOT input data =================
|
|
|
|
input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.movecs
|
|
|
|
number of processors used: 4
|
|
parallel mapping : hilbert
|
|
parallel mapping : balanced
|
|
|
|
options:
|
|
boundary conditions = aperiodic (version4)
|
|
|
|
number of electrons: spin up= 1 spin down= 1 ( fourier space)
|
|
|
|
ncell = 0 0 0
|
|
|
|
position tolerance = 0.100000E-02
|
|
|
|
origin=< 0.000 0.000 0.000 >
|
|
|
|
supercell:
|
|
lattice: a1=< 20.000 0.000 0.000 >
|
|
a2=< 0.000 20.000 0.000 >
|
|
a3=< 0.000 0.000 20.000 >
|
|
b1=< 0.314 0.000 0.000 >
|
|
b2=< 0.000 0.314 0.000 >
|
|
b3=< 0.000 0.000 0.314 >
|
|
volume : 8000.0
|
|
density cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 per task)
|
|
wavefnc cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 per task)
|
|
|
|
|
|
writing total density to filename: total.cube
|
|
writing orbital 1 to filename: orb1.cube
|
|
|
|
-----------------
|
|
cputime in seconds
|
|
total : 3.755497932434082E-002
|
|
|
|
>>> JOB COMPLETED AT Mon Oct 25 15:27:47 2010 <<<
|
|
|
|
Task times cpu: 0.0s wall: 0.0s
|
|
Summary of allocated global arrays
|
|
-----------------------------------
|
|
No active global arrays
|
|
|
|
|
|
|
|
GA Statistics for process 0
|
|
------------------------------
|
|
|
|
create destroy get put acc scatter gather read&inc
|
|
calls: 92 92 375 196 123 0 0 9
|
|
number of processes/call 1.11e+00 1.18e+00 1.10e+00 0.00e+00 0.00e+00
|
|
bytes total: 1.93e+05 6.66e+04 1.63e+04 0.00e+00 0.00e+00 7.20e+01
|
|
bytes remote: 9.47e+03 6.46e+03 6.08e+02 0.00e+00 0.00e+00 0.00e+00
|
|
Max memory consumed for GA by this process: 20280 bytes
|
|
MA_summarize_allocated_blocks: starting scan ...
|
|
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
|
|
MA usage statistics:
|
|
|
|
allocation statistics:
|
|
heap stack
|
|
---- -----
|
|
current number of blocks 0 0
|
|
maximum number of blocks 261 24
|
|
current total bytes 0 0
|
|
maximum total bytes 1219024 22509192
|
|
maximum total K-bytes 1220 22510
|
|
maximum total M-bytes 2 23
|
|
Format used : Gaussian9x Cube
|
|
Format used : Gaussian9x Cube
|
|
|
|
|
|
NWChem Input Module
|
|
-------------------
|
|
|
|
|
|
|
|
|
|
|
|
CITATION
|
|
--------
|
|
Please cite the following reference when publishing
|
|
results obtained with NWChem:
|
|
|
|
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
|
|
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
|
|
E. Apra, T.L. Windus, W.A. de Jong
|
|
"NWChem: a comprehensive and scalable open-source
|
|
solution for large scale molecular simulations"
|
|
Comput. Phys. Commun. 181, 1477 (2010)
|
|
doi:10.1016/j.cpc.2010.04.018
|
|
|
|
AUTHORS & CONTRIBUTORS
|
|
----------------------
|
|
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
|
|
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
|
|
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
|
|
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
|
|
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
|
|
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
|
|
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
|
|
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
|
|
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
|
|
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
|
|
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
|
|
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
|
|
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
|
|
|
|
Total times cpu: 0.7s wall: 0.8s
|
|
Format used : Gaussian9x Cube
|